[5-chloro-6-(propan-2-yloxy)pyridin-3-yl]boronic acid

• ChemBase ID: 288008
• Molecular Formular: C8H11BClNO3
• Molecular Mass: 215.44184
• Monoisotopic Mass: 215.0520513
• SMILES: CC(Oc1c(Cl)cc(B(O)O)cn1)C
• Canonical SMILES: CC(Oc1ncc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C8H11BClNO3/c1-5(2)14-8-7(10)3-6(4-11-8)9(12)13/h3-5,12-13H,1-2H3
• InChIKey: LVUBGVPFZYGJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-6-(propan-2-yloxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-chloro-6-isopropoxypyridin-3-ylboronic acid
• Synonyms: (5-Chloro-6-isopropoxypyridin-3-yl)boronic acid

Database IDs

• CAS Number: 1150114-69-4
• PubChem SID: 180673539
• PubChem CID: 46739514

CALCULATED PROPERTIES

• Acid pKa: 8.441623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0469048
• LogD (pH = 7.4): 2.0098257
• Log P: 2.0474
• Molar Refractivity: 49.1955 cm^3
• Polarizability: 20.803383 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%